tert-butyl N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]carbamate

C22H26N4O3S — CID 155589679

IUPACtert-butyl N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]carbamate
SMILESCc1cc(OCCNC(=O)OC(C)(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1
InChIInChI=1S/C22H26N4O3S/c1-15-12-17(28-11-10-23-21(27)29-22(2,3)4)13-19(25-15)26-20-24-14-18(30-20)16-8-6-5-7-9-16/h5-9,12-14H,10-11H2,1-4H3,(H,23,27)(H,24,25,26)
InChIKeyJTHJZPIJFIVCQZ-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.16
Rot. Bonds7

About tert-butyl N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]carbamate

tert-butyl N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]carbamate (PubChem CID 155589679) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]carbamate
PubChem CID155589679
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Nametert-butyl N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]carbamate
SMILESCc1cc(OCCNC(=O)OC(C)(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1
InChIInChI=1S/C22H26N4O3S/c1-15-12-17(28-11-10-23-21(27)29-22(2,3)4)13-19(25-15)26-20-24-14-18(30-20)16-8-6-5-7-9-16/h5-9,12-14H,10-11H2,1-4H3,(H,23,27)(H,24,25,26)
InChIKeyJTHJZPIJFIVCQZ-UHFFFAOYSA-N
XLogP5.16
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]carbamate (CID 155589679) is tert-butyl N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]carbamate is Cc1cc(OCCNC(=O)OC(C)(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1.
What is the InChIKey of tert-butyl N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]carbamate?
The InChIKey is JTHJZPIJFIVCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15-12-17(28-11-10-23-21(27)29-22(2,3)4)13-19(25-15)26-20-24-14-18(30-20)16-8-6-5-7-9-16/h5-9,12-14H,10-11H2,1-4H3,(H,23,27)(H,24,25,26).
What are the key properties of tert-butyl N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]carbamate?
tert-butyl N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]carbamate has a molecular weight of 426.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]carbamate is sourced from PubChem (CID 155589679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).